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IFLAB-ZINC02711702

 MMsINC code: MMs01998826
Type: Neutral
Formula: C12H14Cl2N2O2S2
SMILES:   Clc1cc(ccc1Cl)CSC1=NCCN1S(=O)(=O)CC
InChI:   InChI=1/C12H14Cl2N2O2S2/c1-2-20(17,18)16-6-5-15-12(16)19-8-9-3-4-10(13)11(14)7-9/h3-4,7H,2,5-6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.294 g/mol  logS: -4.73535  SlogP: 3.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952079  Sterimol/B1: 2.10929  Sterimol/B2: 3.66375  Sterimol/B3: 4.53326
  Sterimol/B4: 8.45364  Sterimol/L: 14.9389 
 
 Surface and Volume Properties
  Accessible surface: 551.774  Positive charged surface: 282.277  Negative charged surface: 269.497  Volume: 287
  Hydrophobic surface: 441.359  Hydrophilic surface: 110.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.